(1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 692604
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• Canonical SMILES: O=C(c1cc(C)n2c(n1)cc(n2)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H20N4O2/c1-9-5-16-18-13(6-10(2)21(16)19-9)17(22)20-7-11-12(8-20)15-4-3-14(11)23-15/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3/t11-,12+,14+,15-
• InChIKey: YRASJPYNDLZDKB-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7000926
• LogD (pH = 7.4): 0.700279
• Log P: 0.7002814
• 摩尔折射率: 95.5299 cm^3
• 极化性: 32.028343 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.62
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1